dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C25H37NO6 — CID 1125640

IUPACdipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc([C@@H]2[C@@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C25H37NO6/c1-8-26(9-2)18-12-10-17(11-13-18)20-21(23(28)31-15(3)4)19(27)14-25(7,30)22(20)24(29)32-16(5)6/h10-13,15-16,20-22,30H,8-9,14H2,1-7H3/t20-,21+,22+,25-/m1/s1
InChIKeyCQAILSXGLKOREC-HXKBJWFLSA-N
MW447.57 g/mol
LogP3.48
Rot. Bonds8

About dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 1125640) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID1125640
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Namedipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc([C@@H]2[C@@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C25H37NO6/c1-8-26(9-2)18-12-10-17(11-13-18)20-21(23(28)31-15(3)4)19(27)14-25(7,30)22(20)24(29)32-16(5)6/h10-13,15-16,20-22,30H,8-9,14H2,1-7H3/t20-,21+,22+,25-/m1/s1
InChIKeyCQAILSXGLKOREC-HXKBJWFLSA-N
XLogP3.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 1125640) is dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCN(CC)c1ccc([C@@H]2[C@@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)cc1.
What is the InChIKey of dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is CQAILSXGLKOREC-HXKBJWFLSA-N. The full InChI is InChI=1S/C25H37NO6/c1-8-26(9-2)18-12-10-17(11-13-18)20-21(23(28)31-15(3)4)19(27)14-25(7,30)22(20)24(29)32-16(5)6/h10-13,15-16,20-22,30H,8-9,14H2,1-7H3/t20-,21+,22+,25-/m1/s1.
What are the key properties of dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 447.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 1125640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).